ergo
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#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "grid_stream.h"
#include "functionals.h"
Go to the source code of this file.
Classes | |
struct | DftIntegratorBl_ |
Namespaces | |
Dft | |
Macros | |
#define | BASBLOCK(grid, isym) ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt) |
Typedefs | |
typedef ergo_real | real |
typedef ergo_long_real | long_real |
typedef struct DftIntegratorBl_ | DftIntegratorBl |
typedef void(* | DftBlockCallback) (DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data) |
Functions | |
DftIntegratorBl * | dft_integrator_bl_new (Functional *f, int ndmat, int bllen, int needlondon, const BasisInfoStruct &bis) |
void | dft_integrator_bl_free (DftIntegratorBl *res) |
real | Dft::integrate (int ndmat, const FullMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data) |
real | Dft::integrate (int nDmat, const SparseMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data) |
The DFT integrator interface. Pawel Salek.
#define BASBLOCK | ( | grid, | |
isym | |||
) | ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt) |
typedef void(* DftBlockCallback) (DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data) |
typedef struct DftIntegratorBl_ DftIntegratorBl |
typedef ergo_long_real long_real |
void dft_integrator_bl_free | ( | DftIntegratorBl * | res | ) |
DftIntegratorBl* dft_integrator_bl_new | ( | Functional * | f, |
int | ndmat, | ||
int | bllen, | ||
int | needlondon, | ||
const BasisInfoStruct & | bis | ||
) |
References DftIntegratorBl_::atv, DftIntegratorBl_::basblocks, DftIntegratorBl_::coor, dal_malloc, dal_new, DftIntegratorBl_::dfthri, DftIntegratorBl_::dogga, DftIntegratorBl_::g, DftIntegratorBl_::grad, GRID_BUFF_SZ, DftIntegratorBl_::ho, Functional_::is_gga, DftIntegratorBl_::london_off, DftIntegratorBl_::nbast, DftIntegratorBl_::ndmat, DftIntegratorBl_::needgb, DftIntegratorBl_::needlap, BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::noOfShells, DftIntegratorBl_::nsym, DftIntegratorBl_::ntypso, DftIntegratorBl_::r, DftIntegratorBl_::rad, DftIntegratorBl_::rho, DftIntegratorBl_::shlblocks, and DftIntegratorBl_::weight.
Referenced by compute_grid_thread_func(), and dft_integrate().